Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.313 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density3.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi3N4 |
Band Gap4.658 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP31c [159] |
HallP 3 2c |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 206.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 176.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 211.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 309.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 353.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 176.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 211.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 44.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 221.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 229.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 229.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 221.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 132.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 229.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 211.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 275.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 211.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 88.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 353.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 137.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 206.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 132.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 229.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 279.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 176.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 211.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 275.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 211.3 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 211.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 88.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 309.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 158.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 221.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 353.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 211.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 52.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 153.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 206.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 309.4 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 186.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 132.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 279.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 132.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 229.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 221.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 264.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 211.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 309.4 |
BN (mp-984) | <1 0 0> | <1 0 1> | 137.7 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.04707 | 0.04707 | 0.00000 | 0.00000 | -0.04380 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.04380 | 0.00000 | 0.04707 |
0.00623 | 0.00623 | 0.14310 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.14337 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.30 | -0.00 | 0.00 |
-0.00 | 4.30 | 0.00 |
0.00 | 0.00 | 4.24 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.24 | -0.00 | 0.00 |
-0.00 | 8.24 | 0.00 |
0.00 | 0.00 | 7.97 |
Polycrystalline dielectric constant
εpoly∞
4.28
|
Polycrystalline dielectric constant
εpoly
8.15
|
Refractive Index n2.07 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2WO4 (mp-18902) | 0.2806 | 0.016 | 3 |
Ga3NO3 (mp-754929) | 0.2614 | 0.043 | 3 |
Be2GeO4 (mp-768285) | 0.2692 | 0.000 | 3 |
Be2SiO4 (mp-3347) | 0.2706 | 0.000 | 3 |
Be(PN2)2 (mp-1019545) | 0.2516 | 0.000 | 3 |
LiGaGeO4 (mp-8702) | 0.3221 | 0.000 | 4 |
LiAlVO4 (mp-770509) | 0.3390 | 0.061 | 4 |
LiAlVO4 (mp-770365) | 0.3523 | 0.066 | 4 |
LiZnAsO4 (mp-18048) | 0.3781 | 0.000 | 4 |
LiAlGeO4 (mp-16947) | 0.3261 | 0.015 | 4 |
Ge3N4 (mp-672289) | 0.0503 | 0.000 | 2 |
C3N4 (mp-9410) | 0.2075 | 0.285 | 2 |
Cr3N4 (mp-1014369) | 0.1666 | 0.164 | 2 |
C3N4 (mp-1985) | 0.2624 | 0.322 | 2 |
Ti3N4 (mp-1080190) | 0.1645 | 0.118 | 2 |
YAl6Si18(N15O)2 (mp-677127) | 0.5682 | 0.092 | 5 |
NdAl6Si30(N15O)3 (mp-532626) | 0.5636 | 0.067 | 5 |
Li4Al3Ge3IO12 (mp-557456) | 0.6623 | 0.000 | 5 |
YAl6Si30(N15O)3 (mp-686618) | 0.5766 | 0.066 | 5 |
YAl6Si30(N15O)3 (mp-677140) | 0.5377 | 0.084 | 5 |
C (mp-568410) | 0.6690 | 0.507 | 1 |
C (mp-1008374) | 0.4372 | 0.437 | 1 |
Explore more synthesis descriptions for materials of composition Si3N4.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si N |
Final Energy/Atom-8.1820 eV |
Corrected Energy-229.0954 eV
-229.0954 eV = -229.0954 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)